16th Oct 2013
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

Ying Wang, Alister J. Page, Hai-Bei Li, Hu-Jun Qian, Meng-gai Jiao, Zhi-Jian Wu, Keiji Morokuma* and Stephan Irle* Nanoscale, 2014, 6, 140-144 DOI: 10.1039/C3NR04694J Received 03 Sep 2013, Accepted 13...

04th Oct 2013
Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps

Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps

Masato Morita, Wataru Norimatsu,* Hu-Jun Qian, Stephan Irle, Michiko Kusunoki Appl. Phys. Lett. 103, 141602/1-4 (2013). DOI: 10.1063/1.4824425 Received: June 29, 2013, published online: October 4, 2013. The atomic-scale carbon...

04th Oct 2013
Growth of carbon nanotubes via twisted graphene nanoribbons

Growth of carbon nanotubes via twisted graphene nanoribbons

Hong En Lim, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Yoshio Nishimoto, Stephan Irle, Jamie H. Warner, Hiromichi Kataura, Hisanori Shinohara Nat. Commun. 4, 2548/1-7 (2013). DOI:10.1038/ncomms3548 Received: May 1, 2013,...

23rd Sep 2013
Large Pore Donor–Acceptor Covalent Organic Frameworks

Large Pore Donor–Acceptor Covalent Organic Frameworks

Shangbin Jin, Ko Furukawa, Matthew Addicoat, Long Chen, Seiya Takahashi, Stephan Irle, Toshikazu Nakamura and Donglin Jiang Chem. Sci., 2013, 4, 4505-4511 DOI: 10.1039/C3SC52034J Received 20 Jul 2013, Accepted 23...

04th Sep 2013
Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates

Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates

Hai-Bei Li , Alister James Page , Stephan Irle , and Keiji Morokuma J. Phys. Chem. Lett., Just Accepted Manuscript DOI: 10.1021/jz4015647 Publication Date (Web): September 4, 2013 Temperature dependence...

26th Aug 2013
Stochastic structure determination for conformationally flexible heterogenous molecular clusters. Application to ionic liquids

Stochastic structure determination for conformationally flexible heterogenous molecular clusters. Application to ionic liquids

Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle Journal of Computational Chemistry DOI: 10.1002/jcc.23420 Publication Date: August 26, 2013 We present a novel method that enables accurate and...

13th Aug 2013
Photochemical Double 5-exo Cyclization of Alkenyl-Substituted Dithienylacetylenes: Efficient Synthesis of Diarylated Dithienofulvalenes

Photochemical Double 5-exo Cyclization of Alkenyl-Substituted Dithienylacetylenes: Efficient Synthesis of Diarylated Dithienofulvalenes

Dr. Aiko Fukazawa, Takashi Karasawa, Dr. Hongyu Zhang, Kazumitsu Minemura, Dr. Cristopher Camacho, Dr. Jian Wang, Prof. Dr. Stephan Irle, Prof. Dr. Shigehiro Yamaguchi Angewandte Chemie International Edition Article first...

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